[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate

C21H15N3O5S — CID 2153729

IUPAC[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccco2)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H15N3O5S/c1-14-19(30-18-12-6-5-10-16(18)24(26)27)20(29-21(25)17-11-7-13-28-17)23(22-14)15-8-3-2-4-9-15/h2-13H,1H3
InChIKeyDNYSLOVVFKISAM-UHFFFAOYSA-N
MW421.43 g/mol
LogP5.05
Rot. Bonds6

About [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate

[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate (PubChem CID 2153729) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate
PubChem CID2153729
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccco2)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H15N3O5S/c1-14-19(30-18-12-6-5-10-16(18)24(26)27)20(29-21(25)17-11-7-13-28-17)23(22-14)15-8-3-2-4-9-15/h2-13H,1H3
InChIKeyDNYSLOVVFKISAM-UHFFFAOYSA-N
XLogP5.05
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.43
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate?
The IUPAC name of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate (CID 2153729) is [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate.
What is the SMILES notation for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate?
The canonical SMILES for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate is Cc1nn(-c2ccccc2)c(OC(=O)c2ccco2)c1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate?
The InChIKey is DNYSLOVVFKISAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5S/c1-14-19(30-18-12-6-5-10-16(18)24(26)27)20(29-21(25)17-11-7-13-28-17)23(22-14)15-8-3-2-4-9-15/h2-13H,1H3.
What are the key properties of [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate?
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate has a molecular weight of 421.43 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] furan-2-carboxylate is sourced from PubChem (CID 2153729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).